N,N'-dibenzyl-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide

C25H22F2N2O3 — CID 22829983

IUPACN,N'-dibenzyl-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide
SMILESO=C(NCc1ccccc1)C(=Cc1ccc(OC(F)F)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C25H22F2N2O3/c26-25(27)32-21-13-11-18(12-14-21)15-22(23(30)28-16-19-7-3-1-4-8-19)24(31)29-17-20-9-5-2-6-10-20/h1-15,25H,16-17H2,(H,28,30)(H,29,31)
InChIKeyQUKUKQFFIJPCNT-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.30
Rot. Bonds9

About N,N'-dibenzyl-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide

N,N'-dibenzyl-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide (PubChem CID 22829983) has the molecular formula C25H22F2N2O3 and a molecular weight of 436.46 g/mol. Its IUPAC name is N,N'-dibenzyl-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide.

Molecular Properties

Compound NameN,N'-dibenzyl-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide
PubChem CID22829983
Molecular FormulaC25H22F2N2O3
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC NameN,N'-dibenzyl-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide
SMILESO=C(NCc1ccccc1)C(=Cc1ccc(OC(F)F)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C25H22F2N2O3/c26-25(27)32-21-13-11-18(12-14-21)15-22(23(30)28-16-19-7-3-1-4-8-19)24(31)29-17-20-9-5-2-6-10-20/h1-15,25H,16-17H2,(H,28,30)(H,29,31)
InChIKeyQUKUKQFFIJPCNT-UHFFFAOYSA-N
XLogP4.30
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

N,N'-dibenzyl-2-[[4-[(1S)-1-cyanoethoxy]phenyl]methylidene]propanediamide
CID 52524025
(E)-3-[4-(difluoromethoxy)phenyl]-2-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 2310363
(2Z)-N-benzyl-2-[(4-fluorophenyl)methylidene]-N'-hydroxypropanediamide
CID 71455608
2-[[4-(difluoromethoxy)phenyl]methylidene]-N,N'-bis(1-phenylethyl)propanediamide
CID 5001676
N-benzyl-3-[4-(difluoromethoxy)phenyl]propanamide
CID 86922848
methyl 4-[[4-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 4025965
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996609
(E)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 2314487
[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2128324
N-[[4-(difluoromethoxy)phenyl]methyl]-2-(2-fluorophenyl)acetamide
CID 51181469
N-[[4-(difluoromethoxy)phenyl]methyl]acetamide
CID 51072984
N-[3-[[4-(difluoromethoxy)phenyl]methylamino]-3-oxopropyl]benzamide
CID 24644344

Frequently Asked Questions

What is the IUPAC name of N,N'-dibenzyl-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide?
The IUPAC name of N,N'-dibenzyl-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide (CID 22829983) is N,N'-dibenzyl-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide.
What is the SMILES notation for N,N'-dibenzyl-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide?
The canonical SMILES for N,N'-dibenzyl-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide is O=C(NCc1ccccc1)C(=Cc1ccc(OC(F)F)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of N,N'-dibenzyl-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide?
The InChIKey is QUKUKQFFIJPCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O3/c26-25(27)32-21-13-11-18(12-14-21)15-22(23(30)28-16-19-7-3-1-4-8-19)24(31)29-17-20-9-5-2-6-10-20/h1-15,25H,16-17H2,(H,28,30)(H,29,31).
What are the key properties of N,N'-dibenzyl-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide?
N,N'-dibenzyl-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide has a molecular weight of 436.46 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dibenzyl-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide is sourced from PubChem (CID 22829983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).